3-[8,13-bis[1-[2-azanyl-3-(methylamino)-3-oxidanylidene-propyl]sulfanylethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-porphyrin-21,24-diid-2-yl]propanoic acid; iron(2+)

Systemtic Name: 3-[8,13-bis[1-[2-azanyl-3-(methylamino)-3-oxidanylidene-propyl]sulfanylethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-porphyrin-21,24-diid-2-yl]propanoic acid; iron(2+) Openeye Name: ferrous 3-[8,13-bis[1-[2-amino-3-(methylamino)-3-oxo-propyl]sulfanylethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-porphyrin-21,24-diid-2-yl]propanoic acid CAS Name: 3-[8,13-bis[1-[[2-amino-3-(methylamino)-3-oxopropyl]thio]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-2-porphyrin-21,24-diidyl]propanoic acid; iron(2+) IUPAC Name: 3-[8,13-bis[1-[2-amino-3-(methylamino)-3-oxopropyl]sulfanylethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethylporphyrin-21,24-diid-2-yl]propanoic acid; iron(2+) Traditional Name: ferrous 3-[8,13-bis[1-[[2-amino-3-keto-3-(methylamino)propyl]thio]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-porphine-21,24-diid-2-yl]propionic acid Formula: C42H52FeN8O6S2 MolecularWeight: 884.88728

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C(C)SCC(C(=O)NC)N)C)C(C)SCC(C(=O)NC)N)C)CCC(=O)O)CCC(=O)O.[Fe+2]

Isomeric SMILES

CC1=C(C2=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C(C)SCC(C(=O)NC)N)C)C(C)SCC(C(=O)NC)N)C)CCC(=O)O)CCC(=O)O.[Fe+2]

InChI

InChI=1S/C42H54N8O6S2.Fe/c1-19-25(9-11-37(51)52)33-16-34-26(10-12-38(53)54)20(2)30(48-34)14-35-40(24(6)58-18-28(44)42(56)46-8)22(4)32(50-35)15-36-39(21(3)31(49-36)13-29(19)47-33)23(5)57-17-27(43)41(55)45-7;/h13-16,23-24,27-28H,9-12,17-18,43-44H2,1-8H3,(H6,45,46,47,48,49,50,51,52,53,54,55,56);/q;+2/p-2